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Proceedings Paper

Spectroscopy study of ephedrine hydrochloride and papaverine hydrochloride in terahertz range
Author(s): Fusheng Deng; Jingling Shen; Guangqin Wang; Meiyan Liang
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Paper Abstract

The terahertz(THz) fingerprint spectra of Ephedrine Hydrochloride and Papaverine Hydrochloride have been measured using THz time-domain Spectroscopy (THz-TDS) system in the region of 0.2~2.6 THz. To explain the spectra, both gas-phase simulation methods and solid-state simulation methods were performed in the efforts to extract pictures of the molecular interior vibrational modes. By comparing the results of various gas-phase simulation methods, It was found that using the semi-empirical theory is more applicable than the density functional theory (DFT) for some chemical compounds. In the solid-state calculations, solid-state density functional theory (DFT) was employed to obtain the vibration frequencies and Difference-Dipole Method (DDM) was used to calculate the corresponding infrared (IR) intensity. In the process of calculating the IR intensity of Papaverine Hydrochloride in terahertz range, we found that the results by Hirshfeld partitioning method agree better with the experiments than the ones derived from Mulliken atomic charges. Moreover, the accuracy of simulation results depends on the basis sets and grid size being chosen.

Paper Details

Date Published: 9 February 2009
PDF: 8 pages
Proc. SPIE 7158, 2008 International Conference on Optical Instruments and Technology: Microelectronic and Optoelectronic Devices and Integration, 71580S (9 February 2009); doi: 10.1117/12.805630
Show Author Affiliations
Fusheng Deng, Capital Normal Univ. (China)
Jingling Shen, Capital Normal Univ. (China)
Guangqin Wang, Capital Normal Univ. (China)
Meiyan Liang, Capital Normal Univ. (China)


Published in SPIE Proceedings Vol. 7158:
2008 International Conference on Optical Instruments and Technology: Microelectronic and Optoelectronic Devices and Integration

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